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CAS 23348-98-3 1-(4-Nitrophenyl)-cyclopropanecarboxylic acid methyl ester molecular structure lightbox
CAS RN: 23348-98-3

1-(4-Nitrophenyl)-cyclopropanecarboxylic acid methyl ester

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250623 100mg Out of stock Inquiry
Batchno.20251216 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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Batchno.20250726 250mg Out of stock Inquiry
  • Product code: starshine_CAS23348-98-3
  • Purity/Analytical Methods: >99.0%
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23348-98-3 / methyl 1-(4-nitrophenyl)cyclopropane-1-carboxylate

Standard CAS: 23348-98-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23348-98-3
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
COC(=O)C1(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO4/c1-16-10(13)11(6-7-11)8-2-4-9(5-3-8)12(14)15/h2-5H,6-7H2,1H3
InChIKey
WZBRUNXCRWCZBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.02
TPSA
69.44

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.9
Consensus LogP
1.76
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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